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PUBCHEM-ZINC05734531

 MMsINC code: MMs03364844
Type: Neutral
Formula: C7H14N2O3S
SMILES:   S(CCNCC(=O)NCC(O)=O)C
InChI:   InChI=1/C7H14N2O3S/c1-13-3-2-8-4-6(10)9-5-7(11)12/h8H,2-5H2,1H3,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.266 g/mol  logS: -0.51777  SlogP: -0.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189298  Sterimol/B1: 2.41021  Sterimol/B2: 2.45522  Sterimol/B3: 2.98641
  Sterimol/B4: 3.36507  Sterimol/L: 17.1017 
 
 Surface and Volume Properties
  Accessible surface: 442.228  Positive charged surface: 295.505  Negative charged surface: 146.723  Volume: 189.875
  Hydrophobic surface: 226.712  Hydrophilic surface: 215.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03364845
PUBCHEM-ZINC05734531